(4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

C16H27NO — CID 129391048

IUPAC(4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCCCN(CCC)[C@@H]1CC[C@@H]2CCC(=O)C=C2C1
InChIInChI=1S/C16H27NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h12-13,15H,3-11H2,1-2H3/t13-,15-/m1/s1
InChIKeyYXFJYFPPJUQSJF-UKRRQHHQSA-N
MW249.40 g/mol
LogP3.57
Rot. Bonds5

About (4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one

(4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (PubChem CID 129391048) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.

Molecular Properties

Compound Name(4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
PubChem CID129391048
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
SMILESCCCN(CCC)[C@@H]1CC[C@@H]2CCC(=O)C=C2C1
InChIInChI=1S/C16H27NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h12-13,15H,3-11H2,1-2H3/t13-,15-/m1/s1
InChIKeyYXFJYFPPJUQSJF-UKRRQHHQSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The IUPAC name of (4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one (CID 129391048) is (4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one.
What is the SMILES notation for (4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The canonical SMILES for (4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is CCCN(CCC)[C@@H]1CC[C@@H]2CCC(=O)C=C2C1.
What is the InChIKey of (4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
The InChIKey is YXFJYFPPJUQSJF-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H27NO/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15/h12-13,15H,3-11H2,1-2H3/t13-,15-/m1/s1.
What are the key properties of (4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one?
(4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one has a molecular weight of 249.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7R)-7-(dipropylamino)-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one is sourced from PubChem (CID 129391048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).